Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -113.334452 |
Energy at 298.15K | -113.334284 |
HF Energy | -113.139343 |
Nuclear repulsion energy | 24.867378 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3328 | 3207 | 3.15 | |||
2 | A' | 1241 | 1196 | 20.10 | |||
3 | A' | 1129 | 1087 | 197.43 |
A | B | C |
---|---|---|
24.89922 | 1.26225 | 1.20135 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.058 | 0.833 | 0.000 |
O2 | 0.058 | -0.503 | 0.000 |
H3 | -0.814 | -0.976 | 0.000 |
C1 | O2 | H3 | |
---|---|---|---|
C1 | 1.3355 | 2.0083 | O2 | 1.3355 | 0.9922 | H3 | 2.0083 | 0.9922 |